[CP2K:5524] band gap

Ralph Koitz ralph... at gmail.com
Wed Jul 16 21:59:43 UTC 2014


If you want to extract the total charge density, you can add the section
Once the calculation is done (single-point energy is enough), you will get
a .cube file, which you can visualize. Or you can use the program
cubecruncher in the cp2k/tools/... directory to calculate things such as
density-differences, etc.

If, in fact, you were asking for something else, please provide more
details about what you would like to calculate.


[1] http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html

On Wed, Jul 16, 2014 at 2:51 PM, celio angel <adil.e... at gmail.com>

>  Dear all users CP2K, I want to calculate the density of charge.how to
> insrt in input file
>   greeting
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